data_15918 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for M-crystallin (calcium bound form) in presence of 4 M Gdn-Hcl ; _BMRB_accession_number 15918 _BMRB_flat_file_name bmr15918.str _Entry_type original _Submission_date 2008-08-13 _Accession_date 2008-08-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barnwal 'Ravi Pratap' . . 2 Agarwal 'Geetika P' . . 3 Chary 'Kandala VR' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 80 "13C chemical shifts" 208 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-20 update BMRB 'added PubMed ID' 2009-06-05 update BMRB 'completed entry citation' 2009-03-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15934 'M-crystallin (calcium bound form) in presence of 6 M Gdn-Hcl' 6904 'M-Crystallin Ca2+ loaded (HOLO) monomer' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Complete backbone assignment of a Ca2+-binding protein of the betagamma-crystallin superfamily from Methanosarcina acetivorans, at two denaturant concentrations' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636958 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barnwal Ravi P. . 2 Agarwal Geetika . . 3 Sharma Yogendra . . 4 Chary Kandala V.R. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 107 _Page_last 110 _Year 2009 _Details . loop_ _Keyword crystallin 'eye lens' NMR unfolding stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name M-crystallin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl 'CALCIUM ION' $CA stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; MNAAEVIVYEHVNFGGKSFD ATSDQPGAGDNLNDKISSIK VKSGTWRFYEYINYGGRYWD LGPGEYSSVESAGIPDNSIS SFRQI ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 ALA 4 ALA 5 GLU 6 VAL 7 ILE 8 VAL 9 TYR 10 GLU 11 HIS 12 VAL 13 ASN 14 PHE 15 GLY 16 GLY 17 LYS 18 SER 19 PHE 20 ASP 21 ALA 22 THR 23 SER 24 ASP 25 GLN 26 PRO 27 GLY 28 ALA 29 GLY 30 ASP 31 ASN 32 LEU 33 ASN 34 ASP 35 LYS 36 ILE 37 SER 38 SER 39 ILE 40 LYS 41 VAL 42 LYS 43 SER 44 GLY 45 THR 46 TRP 47 ARG 48 PHE 49 TYR 50 GLU 51 TYR 52 ILE 53 ASN 54 TYR 55 GLY 56 GLY 57 ARG 58 TYR 59 TRP 60 ASP 61 LEU 62 GLY 63 PRO 64 GLY 65 GLU 66 TYR 67 SER 68 SER 69 VAL 70 GLU 71 SER 72 ALA 73 GLY 74 ILE 75 PRO 76 ASP 77 ASN 78 SER 79 ILE 80 SER 81 SER 82 PHE 83 ARG 84 GLN 85 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15934 M-crystallin_in_6M_Gdn-HCl 100.00 85 100.00 100.00 7.09e-54 PDB 2K1W "Nmr Solution Structure Of M-Crystallin In Calcium Loaded Form(Holo)." 100.00 85 100.00 100.00 7.09e-54 PDB 2K1X "Nmr Solution Structure Of M-Crystallin In Calcium Free Form (Apo)" 100.00 85 100.00 100.00 7.09e-54 PDB 3HZ2 "Crystal Structure Of A Betagamma-Crystallin From An Archaea" 98.82 84 100.00 100.00 8.53e-53 GB AAM05909 "beta/gama crystallin family protein [Methanosarcina acetivorans C2A]" 100.00 120 98.82 100.00 3.14e-53 REF WP_048065429 "hypothetical protein [Methanosarcina acetivorans]" 100.00 114 98.82 100.00 1.73e-53 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:14:40 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl 'E. coli' 562 Eubacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl 'recombinant technology' . Escherichia coli . pET21a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M-crystallin_(calcium_bound)_in_presence_of_4M_Gdn-HCl 1.2 mM '[U-99% 13C; U-99% 15N]' Ca2+ 6-10 mM 'natural abundance' Gdn-Hcl 4000 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.3 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CA)CO' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subunit 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 ALA H H 8.539 0.020 1 2 3 3 ALA C C 174.761 0.3 1 3 3 3 ALA CA C 50.410 0.3 1 4 3 3 ALA CB C 16.597 0.3 1 5 3 3 ALA N N 125.627 0.3 1 6 4 4 ALA H H 8.321 0.020 1 7 4 4 ALA C C 175.161 0.3 1 8 4 4 ALA CA C 50.138 0.3 1 9 4 4 ALA CB C 16.605 0.3 1 10 4 4 ALA N N 122.769 0.3 1 11 5 5 GLU H H 8.304 0.020 1 12 5 5 GLU C C 173.649 0.3 1 13 5 5 GLU CA C 53.883 0.3 1 14 5 5 GLU CB C 27.700 0.3 1 15 5 5 GLU N N 120.089 0.3 1 16 6 6 VAL H H 8.115 0.020 1 17 6 6 VAL C C 173.145 0.3 1 18 6 6 VAL CA C 59.600 0.3 1 19 6 6 VAL CB C 30.185 0.3 1 20 6 6 VAL N N 121.768 0.3 1 21 7 7 ILE H H 8.233 0.020 1 22 7 7 ILE CA C 58.192 0.3 1 23 7 7 ILE CB C 35.985 0.3 1 24 7 7 ILE N N 126.149 0.3 1 25 8 8 VAL H H 8.152 0.020 1 26 8 8 VAL CA C 59.352 0.3 1 27 8 8 VAL CB C 30.268 0.3 1 28 8 8 VAL N N 125.380 0.3 1 29 9 9 TYR H H 8.331 0.020 1 30 9 9 TYR C C 173.078 0.3 1 31 9 9 TYR CA C 55.291 0.3 1 32 9 9 TYR CB C 36.400 0.3 1 33 9 9 TYR N N 124.958 0.3 1 34 10 10 GLU H H 8.428 0.020 1 35 10 10 GLU C C 173.305 0.3 1 36 10 10 GLU CA C 53.717 0.3 1 37 10 10 GLU CB C 27.865 0.3 1 38 10 10 GLU N N 122.546 0.3 1 39 11 11 HIS H H 8.542 0.020 1 40 11 11 HIS C C 171.880 0.3 1 41 11 11 HIS CA C 52.806 0.3 1 42 11 11 HIS CB C 26.871 0.3 1 43 11 11 HIS N N 120.313 0.3 1 44 12 12 VAL H H 8.178 0.020 1 45 12 12 VAL C C 172.827 0.3 1 46 12 12 VAL CA C 59.434 0.3 1 47 12 12 VAL CB C 30.351 0.3 1 48 12 12 VAL N N 121.425 0.3 1 49 13 13 ASN H H 8.518 0.020 1 50 13 13 ASN CA C 50.403 0.3 1 51 13 13 ASN CB C 36.565 0.3 1 52 13 13 ASN N N 122.547 0.3 1 53 14 14 PHE H H 8.358 0.020 1 54 14 14 PHE C C 173.661 0.3 1 55 14 14 PHE CA C 55.374 0.3 1 56 14 14 PHE CB C 36.980 0.3 1 57 14 14 PHE N N 121.944 0.3 1 58 15 15 GLY H H 8.471 0.020 1 59 15 15 GLY C C 171.946 0.3 1 60 15 15 GLY CA C 42.863 0.3 1 61 15 15 GLY N N 110.852 0.3 1 62 16 16 GLY H H 8.084 0.020 1 63 16 16 GLY C C 171.463 0.3 1 64 16 16 GLY CA C 42.720 0.3 1 65 16 16 GLY N N 109.134 0.3 1 66 17 17 LYS H H 8.293 0.020 1 67 17 17 LYS C C 174.093 0.3 1 68 17 17 LYS CA C 53.883 0.3 1 69 17 17 LYS CB C 30.600 0.3 1 70 17 17 LYS N N 121.247 0.3 1 71 18 18 SER H H 8.387 0.020 1 72 18 18 SER C C 171.697 0.3 1 73 18 18 SER CA C 55.623 0.3 1 74 18 18 SER CB C 61.340 0.3 1 75 18 18 SER N N 117.232 0.3 1 76 19 19 PHE H H 8.337 0.020 1 77 19 19 PHE C C 172.710 0.3 1 78 19 19 PHE CA C 55.430 0.3 1 79 19 19 PHE CB C 37.145 0.3 1 80 19 19 PHE N N 122.543 0.3 1 81 20 20 ASP H H 8.345 0.020 1 82 20 20 ASP CA C 51.397 0.3 1 83 20 20 ASP CB C 38.803 0.3 1 84 20 20 ASP N N 122.197 0.3 1 85 21 21 ALA H H 8.300 0.020 1 86 21 21 ALA C C 175.462 0.3 1 87 21 21 ALA CA C 50.320 0.3 1 88 21 21 ALA CB C 16.762 0.3 1 89 21 21 ALA N N 124.992 0.3 1 90 22 22 THR H H 8.235 0.020 1 91 22 22 THR C C 172.297 0.3 1 92 22 22 THR CA C 59.269 0.3 1 93 22 22 THR CB C 67.134 0.3 1 94 22 22 THR N N 112.232 0.3 1 95 23 23 SER H H 8.238 0.020 1 96 23 23 SER C C 171.595 0.3 1 97 23 23 SER CA C 55.643 0.3 1 98 23 23 SER CB C 61.635 0.3 1 99 23 23 SER N N 117.555 0.3 1 100 24 24 ASP H H 8.460 0.020 1 101 24 24 ASP CA C 51.729 0.3 1 102 24 24 ASP CB C 38.637 0.3 1 103 24 24 ASP N N 122.630 0.3 1 104 25 25 GLN H H 8.268 0.020 1 105 25 25 GLN C C 171.351 0.3 1 106 25 25 GLN CA C 51.314 0.3 1 107 25 25 GLN CB C 26.374 0.3 1 108 25 25 GLN N N 120.822 0.3 1 109 27 27 GLY H H 8.593 0.020 1 110 27 27 GLY C C 171.346 0.3 1 111 27 27 GLY CA C 42.697 0.3 1 112 27 27 GLY N N 110.169 0.3 1 113 28 28 ALA H H 8.248 0.020 1 114 28 28 ALA C C 175.685 0.3 1 115 28 28 ALA CA C 50.237 0.3 1 116 28 28 ALA CB C 16.928 0.3 1 117 28 28 ALA N N 123.999 0.3 1 118 29 29 GLY H H 8.491 0.020 1 119 29 29 GLY C C 171.314 0.3 1 120 29 29 GLY CA C 42.701 0.3 1 121 29 29 GLY N N 108.452 0.3 1 122 30 30 ASP H H 8.282 0.020 1 123 30 30 ASP CA C 51.646 0.3 1 124 30 30 ASP CB C 38.720 0.3 1 125 30 30 ASP N N 120.579 0.3 1 126 31 31 ASN H H 8.522 0.020 1 127 31 31 ASN CA C 50.900 0.3 1 128 31 31 ASN CB C 36.151 0.3 1 129 31 31 ASN N N 119.066 0.3 1 130 32 32 LEU H H 8.321 0.020 1 131 32 32 LEU C C 174.669 0.3 1 132 32 32 LEU CA C 53.054 0.3 1 133 32 32 LEU CB C 39.548 0.3 1 134 32 32 LEU N N 122.376 0.3 1 135 33 33 ASN H H 8.433 0.020 1 136 33 33 ASN CA C 50.983 0.3 1 137 33 33 ASN CB C 36.317 0.3 1 138 33 33 ASN N N 118.764 0.3 1 139 34 34 ASP H H 8.318 0.020 1 140 34 34 ASP CA C 51.977 0.3 1 141 34 34 ASP CB C 38.637 0.3 1 142 34 34 ASP N N 121.024 0.3 1 143 35 35 LYS H H 8.260 0.020 1 144 35 35 LYS C C 174.151 0.3 1 145 35 35 LYS CA C 53.883 0.3 1 146 35 35 LYS CB C 30.434 0.3 1 147 35 35 LYS N N 121.343 0.3 1 148 36 36 ILE H H 8.196 0.020 1 149 36 36 ILE C C 173.729 0.3 1 150 36 36 ILE CA C 58.772 0.3 1 151 36 36 ILE CB C 35.985 0.3 1 152 36 36 ILE N N 121.909 0.3 1 153 37 37 SER H H 8.395 0.020 1 154 37 37 SER C C 171.954 0.3 1 155 37 37 SER CA C 55.789 0.3 1 156 37 37 SER CB C 61.423 0.3 1 157 37 37 SER N N 119.852 0.3 1 158 38 38 SER H H 8.386 0.020 1 159 38 38 SER C C 171.822 0.3 1 160 38 38 SER N N 118.590 0.3 1 161 39 39 ILE H H 8.136 0.020 1 162 39 39 ILE C C 173.500 0.3 1 163 39 39 ILE CA C 58.772 0.3 1 164 39 39 ILE CB C 36.068 0.3 1 165 39 39 ILE N N 122.452 0.3 1 166 40 40 LYS H H 8.381 0.020 1 167 40 40 LYS C C 173.854 0.3 1 168 40 40 LYS CA C 53.883 0.3 1 169 40 40 LYS CB C 30.351 0.3 1 170 40 40 LYS N N 125.914 0.3 1 171 41 41 VAL H H 8.145 0.020 1 172 41 41 VAL C C 173.571 0.3 1 173 41 41 VAL CA C 59.434 0.3 1 174 41 41 VAL CB C 30.189 0.3 1 175 41 41 VAL N N 122.084 0.3 1 176 42 42 LYS H H 8.451 0.020 1 177 42 42 LYS C C 173.945 0.3 1 178 42 42 LYS CA C 53.883 0.3 1 179 42 42 LYS CB C 30.313 0.3 1 180 42 42 LYS N N 125.632 0.3 1 181 43 43 SER H H 8.388 0.020 1 182 43 43 SER C C 172.367 0.3 1 183 43 43 SER CA C 56.037 0.3 1 184 43 43 SER CB C 61.589 0.3 1 185 43 43 SER N N 117.625 0.3 1 186 44 44 GLY H H 8.470 0.020 1 187 44 44 GLY C C 171.673 0.3 1 188 44 44 GLY CA C 42.863 0.3 1 189 44 44 GLY N N 111.279 0.3 1 190 45 45 THR H H 8.046 0.020 1 191 45 45 THR CA C 59.269 0.3 1 192 45 45 THR CB C 67.192 0.3 1 193 45 45 THR N N 113.628 0.3 1 194 46 46 TRP H H 8.169 0.020 1 195 46 46 TRP C C 173.606 0.3 1 196 46 46 TRP CA C 55.126 0.3 1 197 46 46 TRP CB C 26.954 0.3 1 198 46 46 TRP N N 123.608 0.3 1 199 47 47 ARG H H 7.975 0.020 1 200 47 47 ARG C C 173.122 0.3 1 201 47 47 ARG CA C 53.717 0.3 1 202 47 47 ARG CB C 28.114 0.3 1 203 47 47 ARG N N 122.493 0.3 1 204 48 48 PHE H H 8.003 0.020 1 205 48 48 PHE C C 172.823 0.3 1 206 48 48 PHE CA C 55.457 0.3 1 207 48 48 PHE CB C 36.897 0.3 1 208 48 48 PHE N N 120.833 0.3 1 209 49 49 TYR H H 7.928 0.020 1 210 49 49 TYR C C 172.897 0.3 1 211 49 49 TYR CA C 55.209 0.3 1 212 49 49 TYR CB C 36.317 0.3 1 213 49 49 TYR N N 120.824 0.3 1 214 50 50 GLU H H 8.210 0.020 1 215 50 50 GLU C C 173.282 0.3 1 216 50 50 GLU CA C 53.966 0.3 1 217 50 50 GLU CB C 27.700 0.3 1 218 50 50 GLU N N 122.129 0.3 1 219 51 51 TYR H H 8.067 0.020 1 220 51 51 TYR C C 173.079 0.3 1 221 51 51 TYR CA C 55.291 0.3 1 222 51 51 TYR CB C 36.151 0.3 1 223 51 51 TYR N N 120.829 0.3 1 224 52 52 ILE H H 7.966 0.020 1 225 52 52 ILE C C 172.698 0.3 1 226 52 52 ILE CA C 58.440 0.3 1 227 52 52 ILE CB C 36.252 0.3 1 228 52 52 ILE N N 122.372 0.3 1 229 53 53 ASN H H 8.293 0.020 1 230 53 53 ASN CA C 50.237 0.3 1 231 53 53 ASN CB C 36.393 0.3 1 232 53 53 ASN N N 122.379 0.3 1 233 54 54 TYR H H 8.218 0.020 1 234 54 54 TYR CA C 55.789 0.3 1 235 54 54 TYR CB C 36.416 0.3 1 236 54 54 TYR N N 121.941 0.3 1 237 55 55 GLY H H 8.367 0.020 1 238 55 55 GLY C C 171.899 0.3 1 239 55 55 GLY CA C 42.863 0.3 1 240 55 55 GLY N N 110.535 0.3 1 241 56 56 GLY H H 8.014 0.020 1 242 56 56 GLY C C 171.463 0.3 1 243 56 56 GLY CA C 42.720 0.3 1 244 56 56 GLY N N 108.796 0.3 1 245 57 57 ARG H H 8.159 0.020 1 246 57 57 ARG C C 173.549 0.3 1 247 57 57 ARG CA C 53.883 0.3 1 248 57 57 ARG CB C 27.782 0.3 1 249 57 57 ARG N N 120.659 0.3 1 250 58 58 TYR H H 8.191 0.020 1 251 58 58 TYR C C 173.120 0.3 1 252 58 58 TYR CA C 55.623 0.3 1 253 58 58 TYR CB C 36.068 0.3 1 254 58 58 TYR N N 120.744 0.3 1 255 59 59 TRP H H 7.872 0.020 1 256 59 59 TRP CA C 54.629 0.3 1 257 59 59 TRP CB C 27.120 0.3 1 258 59 59 TRP N N 121.511 0.3 1 259 60 60 ASP H H 8.175 0.020 1 260 60 60 ASP CA C 51.646 0.3 1 261 60 60 ASP CB C 38.388 0.3 1 262 60 60 ASP N N 121.601 0.3 1 263 61 61 LEU H H 8.006 0.020 1 264 61 61 LEU C C 174.990 0.3 1 265 61 61 LEU CA C 52.391 0.3 1 266 61 61 LEU CB C 40.046 0.3 1 267 61 61 LEU N N 121.874 0.3 1 268 62 62 GLY H H 8.404 0.020 1 269 62 62 GLY C C 169.277 0.3 1 270 62 62 GLY CA C 41.981 0.3 1 271 62 62 GLY N N 109.739 0.3 1 272 64 64 GLY H H 8.534 0.020 1 273 64 64 GLY C C 171.361 0.3 1 274 64 64 GLY CA C 42.720 0.3 1 275 64 64 GLY N N 109.911 0.3 1 276 65 65 GLU H H 8.204 0.020 1 277 65 65 GLU C C 173.631 0.3 1 278 65 65 GLU CA C 53.800 0.3 1 279 65 65 GLU CB C 27.865 0.3 1 280 65 65 GLU N N 120.736 0.3 1 281 66 66 TYR H H 8.295 0.020 1 282 66 66 TYR C C 173.219 0.3 1 283 66 66 TYR CA C 55.126 0.3 1 284 66 66 TYR CB C 36.400 0.3 1 285 66 66 TYR N N 120.747 0.3 1 286 67 67 SER H H 8.265 0.020 1 287 67 67 SER C C 171.806 0.3 1 288 67 67 SER CA C 55.544 0.3 1 289 67 67 SER CB C 61.506 0.3 1 290 67 67 SER N N 117.395 0.3 1 291 68 68 SER H H 8.440 0.020 1 292 68 68 SER C C 172.120 0.3 1 293 68 68 SER N N 118.591 0.3 1 294 69 69 VAL H H 8.158 0.020 1 295 69 69 VAL C C 173.780 0.3 1 296 69 69 VAL CA C 60.014 0.3 1 297 69 69 VAL CB C 30.020 0.3 1 298 69 69 VAL N N 121.257 0.3 1 299 70 70 GLU H H 8.460 0.020 1 300 70 70 GLU C C 173.994 0.3 1 301 70 70 GLU CA C 54.131 0.3 1 302 70 70 GLU CB C 27.534 0.3 1 303 70 70 GLU N N 123.839 0.3 1 304 71 71 SER H H 8.301 0.020 1 305 71 71 SER C C 171.673 0.3 1 306 71 71 SER CA C 55.789 0.3 1 307 71 71 SER CB C 61.423 0.3 1 308 71 71 SER N N 116.868 0.3 1 309 72 72 ALA H H 8.360 0.020 1 310 72 72 ALA C C 175.404 0.3 1 311 72 72 ALA CA C 50.071 0.3 1 312 72 72 ALA CB C 16.845 0.3 1 313 72 72 ALA N N 125.963 0.3 1 314 73 73 GLY H H 8.335 0.020 1 315 73 73 GLY C C 171.003 0.3 1 316 73 73 GLY CA C 42.621 0.3 1 317 73 73 GLY N N 108.277 0.3 1 318 74 74 ILE H H 8.055 0.020 1 319 74 74 ILE C C 172.171 0.3 1 320 74 74 ILE CA C 56.451 0.3 1 321 74 74 ILE CB C 36.068 0.3 1 322 74 74 ILE N N 121.700 0.3 1 323 76 76 ASP H H 8.489 0.020 1 324 76 76 ASP CA C 51.977 0.3 1 325 76 76 ASP CB C 38.637 0.3 1 326 76 76 ASP N N 121.343 0.3 1 327 77 77 ASN H H 8.454 0.020 1 328 77 77 ASN C C 173.128 0.3 1 329 77 77 ASN CA C 50.734 0.3 1 330 77 77 ASN CB C 36.317 0.3 1 331 77 77 ASN N N 119.710 0.3 1 332 78 78 SER H H 8.389 0.020 1 333 78 78 SER C C 172.079 0.3 1 334 78 78 SER CA C 56.534 0.3 1 335 78 78 SER CB C 61.506 0.3 1 336 78 78 SER N N 116.315 0.3 1 337 79 79 ILE H H 8.139 0.020 1 338 79 79 ILE CA C 58.999 0.3 1 339 79 79 ILE CB C 36.229 0.3 1 340 79 79 ILE N N 122.135 0.3 1 341 80 80 SER H H 8.374 0.020 1 342 80 80 SER C C 172.004 0.3 1 343 80 80 SER CA C 55.789 0.3 1 344 80 80 SER CB C 61.423 0.3 1 345 80 80 SER N N 119.463 0.3 1 346 81 81 SER H H 8.314 0.020 1 347 81 81 SER C C 171.595 0.3 1 348 81 81 SER N N 118.252 0.3 1 349 82 82 PHE H H 8.241 0.020 1 350 82 82 PHE C C 172.985 0.3 1 351 82 82 PHE CA C 55.293 0.3 1 352 82 82 PHE CB C 37.145 0.3 1 353 82 82 PHE N N 122.203 0.3 1 354 83 83 ARG H H 8.201 0.020 1 355 83 83 ARG C C 173.134 0.3 1 356 83 83 ARG CA C 53.634 0.3 1 357 83 83 ARG CB C 28.445 0.3 1 358 83 83 ARG N N 122.716 0.3 1 359 84 84 GLN H H 8.417 0.020 1 360 84 84 GLN C C 172.549 0.3 1 361 84 84 GLN CA C 53.340 0.3 1 362 84 84 GLN CB C 26.954 0.3 1 363 84 84 GLN N N 122.887 0.3 1 364 85 85 ILE H H 7.913 0.020 1 365 85 85 ILE C C 178.723 0.3 1 366 85 85 ILE CA C 60.677 0.3 1 367 85 85 ILE CB C 36.648 0.3 1 368 85 85 ILE N N 127.173 0.3 1 stop_ save_